methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C28H46N2O7 — CID 59733200

About methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 59733200) has the molecular formula C28H46N2O7 and a molecular weight of 522.68 g/mol. Its IUPAC name is methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• PubChem CID: 59733200
• Molecular Formula: C28H46N2O7
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.33
• IUPAC Name: methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
• SMILES: CCCCCC(CCC1C(OOC(C)N)CC2Cc3c(cccc3OCC(=O)OC)CC21)OOC(C)N
• InChI: InChI=1S/C28H46N2O7/c1-5-6-7-10-22(36-34-18(2)29)12-13-23-24-14-20-9-8-11-26(33-17-28(31)32-4)25(20)15-21(24)16-27(23)37-35-19(3)30/h8-9,11,18-19,21-24,27H,5-7,10,12-17,29-30H2,1-4H3
• InChIKey: ZMXIRYFELLNITL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 124.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The IUPAC name of methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 59733200) is methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCCC(CCC1C(OOC(C)N)CC2Cc3c(cccc3OCC(=O)OC)CC21)OOC(C)N.

What is the InChIKey of methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

The InChIKey is ZMXIRYFELLNITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O7/c1-5-6-7-10-22(36-34-18(2)29)12-13-23-24-14-20-9-8-11-26(33-17-28(31)32-4)25(20)15-21(24)16-27(23)37-35-19(3)30/h8-9,11,18-19,21-24,27H,5-7,10,12-17,29-30H2,1-4H3.

What are the key properties of methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?

methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 522.68 g/mol, XLogP of 4.19, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 59733200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).